Theoretical study of small clusters Au3-4 on Au/SAPO-11 catalysts and their interactions with CO

Beulah Griffe; Joaquín L. Brito; Anibal Sierraalta

doi:10.3233/JCM-2012-0427

Theoretical study of small clusters Au_3-4 on Au/SAPO-11 catalysts and their interactions with CO

Beulah Griffe, Joaquín L. Brito, Anibal Sierraalta

Instituto Venezolano de Investigaciones Científicas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

2 Citas (Scopus)

Resumen

Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au₃SAPO-11, Au ₄/SAPO-11, CO-Au₃/SAPO-11 and CO-Au₄/SAPO-11 aggregates to analyze the geometries of small clusters of Au₃ and Au₄ on SAPO-11 support. Au₃ cluster present a triangle structure in Au₃/SAPO-11. Au₄ cluster shows a Y shaped structure in Au₄/SAPO-11. Au₄ as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au₃ and Au₄/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ E_F of the aggregates and the CO adsorption energy ΔE_ads on them are presented.

Idioma original	Inglés
Páginas (desde-hasta)	391-396
Número de páginas	6
Publicación	Journal of Computational Methods in Sciences and Engineering
Volumen	12
N.º	4-6
DOI	https://doi.org/10.3233/JCM-2012-0427
Estado	Publicada - 2012
Publicado de forma externa	Sí

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title = "Theoretical study of small clusters Au3-4 on Au/SAPO-11 catalysts and their interactions with CO",

abstract = "Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3SAPO-11, Au 4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3 cluster present a triangle structure in Au3/SAPO-11. Au4 cluster shows a Y shaped structure in Au4/SAPO-11. Au4 as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au3 and Au4/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ EF of the aggregates and the CO adsorption energy ΔEads on them are presented.",

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AU - Brito, Joaquín L.

AU - Sierraalta, Anibal

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N2 - Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3SAPO-11, Au 4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3 cluster present a triangle structure in Au3/SAPO-11. Au4 cluster shows a Y shaped structure in Au4/SAPO-11. Au4 as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au3 and Au4/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ EF of the aggregates and the CO adsorption energy ΔEads on them are presented.

AB - Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3SAPO-11, Au 4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3 cluster present a triangle structure in Au3/SAPO-11. Au4 cluster shows a Y shaped structure in Au4/SAPO-11. Au4 as a rhombus structure is also studied but it is an unstable intermediate to the Y shaped structure. The CO interaction with Au3 and Au4/SAPO-11 is studied, this CO adsorption is different from reported in the literature. The formation energy Δ EF of the aggregates and the CO adsorption energy ΔEads on them are presented.

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